N,N'-bis[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]hexanediamide

C26H28N6O8S2 — CID 3386679

IUPACN,N'-bis[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]hexanediamide
SMILESCc1cc(NS(=O)(=O)c2ccc(NC(=O)CCCCC(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)cc2)no1
InChIInChI=1S/C26H28N6O8S2/c1-17-15-23(29-39-17)31-41(35,36)21-11-7-19(8-12-21)27-25(33)5-3-4-6-26(34)28-20-9-13-22(14-10-20)42(37,38)32-24-16-18(2)40-30-24/h7-16H,3-6H2,1-2H3,(H,27,33)(H,28,34)(H,29,31)(H,30,32)
InChIKeyUMKUYAJYTQRJLQ-UHFFFAOYSA-N
MW616.68 g/mol
LogP4.02
Rot. Bonds13

About N,N'-bis[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]hexanediamide

N,N'-bis[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]hexanediamide (PubChem CID 3386679) has the molecular formula C26H28N6O8S2 and a molecular weight of 616.68 g/mol. Its IUPAC name is N,N'-bis[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]hexanediamide.

Molecular Properties

Compound NameN,N'-bis[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]hexanediamide
PubChem CID3386679
Molecular FormulaC26H28N6O8S2
Molecular Weight616.68 g/mol
Exact Mass616.14
IUPAC NameN,N'-bis[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]hexanediamide
SMILESCc1cc(NS(=O)(=O)c2ccc(NC(=O)CCCCC(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)cc2)no1
InChIInChI=1S/C26H28N6O8S2/c1-17-15-23(29-39-17)31-41(35,36)21-11-7-19(8-12-21)27-25(33)5-3-4-6-26(34)28-20-9-13-22(14-10-20)42(37,38)32-24-16-18(2)40-30-24/h7-16H,3-6H2,1-2H3,(H,27,33)(H,28,34)(H,29,31)(H,30,32)
InChIKeyUMKUYAJYTQRJLQ-UHFFFAOYSA-N
XLogP4.02
TPSA202.60 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.68
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]hexanediamide?
The IUPAC name of N,N'-bis[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]hexanediamide (CID 3386679) is N,N'-bis[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]hexanediamide.
What is the SMILES notation for N,N'-bis[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]hexanediamide?
The canonical SMILES for N,N'-bis[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]hexanediamide is Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCCCC(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)cc2)no1.
What is the InChIKey of N,N'-bis[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]hexanediamide?
The InChIKey is UMKUYAJYTQRJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O8S2/c1-17-15-23(29-39-17)31-41(35,36)21-11-7-19(8-12-21)27-25(33)5-3-4-6-26(34)28-20-9-13-22(14-10-20)42(37,38)32-24-16-18(2)40-30-24/h7-16H,3-6H2,1-2H3,(H,27,33)(H,28,34)(H,29,31)(H,30,32).
What are the key properties of N,N'-bis[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]hexanediamide?
N,N'-bis[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]hexanediamide has a molecular weight of 616.68 g/mol, XLogP of 4.02, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]hexanediamide is sourced from PubChem (CID 3386679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).